2831092
  -OEChem-06201306392D

 43 45  0     1  0  0  0  0  0999 V2000
    4.5981    2.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465    3.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.7086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.6980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.2535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7327    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    2.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    0.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    2.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -3.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -3.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.2304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.3042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -3.2304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -4.3042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  2 25  1  0  0  0  0
  3 20  1  0  0  0  0
  3 26  1  0  0  0  0
  4 22  1  0  0  0  0
  4 27  1  0  0  0  0
  5 21  2  0  0  0  0
  6 23  2  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  7 31  1  0  0  0  0
  8 21  1  0  0  0  0
  8 23  1  0  0  0  0
  8 32  1  0  0  0  0
  9 18  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 24  3  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 24  1  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
 25 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 26 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2831092

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
753

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAAwQIAAAAAAAACBAAAAHgAQAAAADQyBmAIzBoLABACYBiVSUAKiCAAgIAAAiABGiMmPpyKEsR+NMCIt1TcaqU+Q8P4OoAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-amino-2,4-dioxo-8-(3,4,5-trimethoxyphenyl)-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
6-amino-2,4-dioxo-8-(3,4,5-trimethoxyphenyl)-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile

> <PUBCHEM_IUPAC_NAME>
6-amino-2,4-dioxo-8-(3,4,5-trimethoxyphenyl)-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-azanyl-2,4-bis(oxidanylidene)-8-(3,4,5-trimethoxyphenyl)-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-amino-2,4-diketo-8-(3,4,5-trimethoxyphenyl)-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16N4O6/c1-24-9-4-7(5-10(25-2)13(9)26-3)11-8(6-18)15(19)27-14-12(11)20-17(23)21-16(14)22/h4-5,11H,19H2,1-3H3,(H2,20,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
DFZZFCANTMQVQP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
372.106984

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16N4O6

> <PUBCHEM_MOLECULAR_WEIGHT>
372.33214

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1OC)OC)C2C(=C(OC3=C2NC(=O)NC3=O)N)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1OC)OC)C2C(=C(OC3=C2NC(=O)NC3=O)N)C#N

> <PUBCHEM_CACTVS_TPSA>
145

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.106984

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
34

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  3
12  15  8
13  16  8
13  17  8
15  21  8
16  20  8
17  19  8
19  22  8
20  22  8
7  12  8
7  23  8
8  21  8
8  23  8

$$$$